First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

被引：7

作者：

Goto, Yosuke ^{[1
]}

Kamihara, Yoichi ^{[1
]}

Matoba, Masanori ^{[1
]}

机构：

[1] Keio Univ, Fac Sci & Technol, Dept Appl Phys & Physicoinformat, Yokohama, Kanagawa 2238522, Japan

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 10, NO 7-8 | 2013年 / 10卷 / 7-8期

关键词：

Cu4SnS4; electronic structure; density functional theory; generalized gradient approximation; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; THIN-FILMS; ELECTRICAL-PROPERTIES; PHASE-TRANSITION; BASIS-SET; DEPOSITION;

D O I：

10.1002/pssc.201200812

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (E-a) than orthorhombic phase.

引用

页码：1127 / 1129

页数：3

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